6-[(1R,2R)-2-phenylcyclopropyl]naphthalene-2-carboximidamide

• ChemBase ID: 3152
• Molecular Formular: C20H18N2
• Molecular Mass: 286.37032
• Monoisotopic Mass: 286.14699859
• SMILES: c1(cc2c(cc1)cc(cc2)C(=N)N)[C@H]1[C@H](c2ccccc2)C1
• Canonical SMILES: NC(=N)c1ccc2c(c1)ccc(c2)[C@@H]1C[C@H]1c1ccccc1
• InChI: InChI=1S/C20H18N2/c21-20(22)17-9-7-14-10-16(8-6-15(14)11-17)19-12-18(19)13-4-2-1-3-5-13/h1-11,18-19H,12H2,(H3,21,22)/t18-,19-/m0/s1
• InChIKey: NQRIWXVAIWPBEM-OALUTQOASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(1R,2R)-2-phenylcyclopropyl]naphthalene-2-carboximidamide
• IUPAC Traditional name: 6-[(1R,2R)-2-phenylcyclopropyl]naphthalene-2-carboximidamide
• Synonyms: Trans-6-(2-Phenylcyclopropyl)-Naphthalene-2-Carboxamidine

Database IDs

• PubChem SID: 160966596; 46508180
• PubChem CID: 448841

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6700106
• LogD (pH = 7.4): 1.6832879
• Log P: 4.0852976
• Molar Refractivity: 101.2129 cm^3
• Polarizability: 35.90005 Å^3
• Polar Surface Area: 49.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.06
• LOG S: -5.86
• Solubility (Water): 3.95e-04 g/l

DETAILS

DrugBank - DB03476

Drug information: experimental